NISIN

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII EN8XKG133D
EPA CompTox DTXSID20893678

Structure

InChI Key NVNLLIYOARQCIX-GSJOZIGCSA-N
Smiles CCC(C)C(N)C(=O)NC(=CC)/C(=O)NC1CSCC(NC(=O)C(CC(C)C)NC(=O)C(=C)NC(=O)C(NC1=O)C(C)CC)C(=O)NC2C(C)SCC(NC(=O)CNC(=O)C3CCCN3C2=O)C(=O)NC(CCCCN)C(=O)NC4C(C)SCC(NC(=O)CNC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CNC4=O)C(=O)NC(CC(N)=O)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC5C(C)SCC6NC(=O)C(NC(=O)C(C)NC5=O)C(C)SCC(NC(=O)C(Cc7[nH]cnc7)NC6=O)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(Cc8[nH]cnc8)C(=O)NC(C(C)C)C(=O)NC(=C)C(=O)NC(CCCCN)C(O)=O
InChI
InChI=1S/C143H230N42O37S7/c1-24-69(11)105(148)135(213)162-82(27-4)118(196)174-94-58-225-59-95(175-123(201)89(48-67(7)8)169-115(193)74(16)158-138(216)107(70(12)25-2)180-132(94)210)133(211)184-112-79(21)229-61-96(160-104(190)56-152-134(212)100-38-34-44-185(100)142(112)220)128(206)164-84(36-29-32-42-145)120(198)182-109-76(18)226-60-97(161-103(189)55-151-117(195)85(39-45-223-22)165-122(200)88(47-66(5)6)168-113(191)72(14)156-102(188)54-153-136(109)214)129(207)171-92(51-101(147)187)125(203)166-86(40-46-224-23)119(197)163-83(35-28-31-41-144)121(199)183-110-77(19)228-63-99-130(208)170-90(49-80-52-149-64-154-80)124(202)176-98(62-227-78(20)111(141(219)177-99)181-116(194)75(17)159-140(110)218)131(209)173-93(57-186)127(205)179-108(71(13)26-3)139(217)172-91(50-81-53-150-65-155-81)126(204)178-106(68(9)10)137(215)157-73(15)114(192)167-87(143(221)222)37-30-33-43-146/h27,52-53,64-72,75-79,83-100,105-112,186H,15-16,24-26,28-51,54-63,144-146,148H2,1-14,17-23H3,(H2,147,187)(H,149,154)(H,150,155)(H,151,195)(H,152,212)(H,153,214)(H,156,188)(H,157,215)(H,158,216)(H,159,218)(H,160,190)(H,161,189)(H,162,213)(H,163,197)(H,164,206)(H,165,200)(H,166,203)(H,167,192)(H,168,191)(H,169,193)(H,170,208)(H,171,207)(H,172,217)(H,173,209)(H,174,196)(H,175,201)(H,176,202)(H,177,219)(H,178,204)(H,179,205)(H,180,210)(H,181,194)(H,182,198)(H,183,199)(H,184,211)(H,221,222)/b82-27-

Physicochemical Descriptors

Property Name Value
Molecular Formula C143H230N42O37S7
Molecular Weight 3351.55
AlogP 16.47
Hydrogen Bond Acceptor 49.0
Hydrogen Bond Donor 42.0
Number of Rotational Bond 67.0
Polar Surface Area 1326.24
Heavy Atoms 229.0

Cross References

Resources Reference
CAS NUMBER 1414-45-5
NORMAN SUSDAT
FDA SRS EN8XKG133D
PubChem 16130280
ChemSpider 17286476.0
CONTENTS